Investigate the structures, energetics, thermodynamics, spectra and electronic properties of benzoic acid, sulfuric acid and water clusters
EMSL Project ID
48350
Abstract
Recently, much work has been done to explore the process of new particle formation (NPF). However, the mechanisms by which clusters form in the atmosphere are still poorly understood, which is quite essential to understand the role of aerosol in the formation of cloud condensation nucleation. The structures, energetics, thermodynamics, spectra and electronic properties of (C7O2H6)(H2SO4)(H2O)n(n=1-3) and (C7O2H6)(H2SO4)(H3O)+(H2O)n(n=0-2) would be investigated to understand the role of sulfuric acid and water and the differences between the neutral and the anion clusters in the aerosol nucleation process.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2014-10-01
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Hou XF ,Yan LL ,Huang T ,Hong Y ,Miao SK ,Peng XQ ,Liu YR ,Huang W 2016. "A Density Functional Theory Study on Structures, Stabilities, and Electronic and Magnetic Properties of AunC (n = 1–9) Clusters" Chemical Physics 42():50–60. 10.1016/j.chemphys.2016.03.009
Pei ST, S Jiang, YR Liu, T Huang, KM Xu, H Wen, YP Zhu, and W Huang. 2015. "Properties of Ammonium Ion–Water Clusters: Analyses of Structure Evolution, Noncovalent Interactions, and Temperature and Humidity Effects." Journal of Physical Chemistry A 119(12):3035-3047. doi:10.1021/jp512323k
Peng XQ, YR Liu, T Huang, S Jiang, and W Huang. 2015. "Interaction of Gas Phase Oxalic Acid with Ammonia and its Atmospheric Implications ." Physical Chemistry Chemical Physics. PCCP 17:9552-9563. doi:10.1039/C5CP00027K
Wang CY ,Ma Y ,Chen J ,Jiang S ,Liu YR ,Wen H ,Feng YJ ,Hong Y ,Huang T ,Huang W 2016. "Bidirectional Interaction of Alanine with Sulfuric Acid in the Presence of Water and the Atmospheric Implication" Journal of Physical Chemistry A 120(15):. 10.1021/acs.jpca.5b11678
Xu KM, S Jiang, YP Zhu, T Huang, YR Liu, Y Zhang, YZ Lv, and W Huang. 2015. "On the properties of Au2P3z (z = ?1, 0, +1): analysis of geometry, interaction, and electron density ." RSC Advances 5(33):26071-26080. doi:10.1039/C5RA00131E
Xu KM, T Huang, YR Liu, S Jiang, Y Zhang, YZ Lv, YB Gai, and W Huang. 2015. "Probing the Structures and Electronic Properties of Dual-Phosphorus-Doped Gold Cluster Anions (AunP-2, n = 1–8): A Density functional Theory Investigation." Chemical Physics 456:13-21. doi:10.1016/j.chemphys.2015.04.019